4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione

C23H22BrFN2O2 — CID 90381279

IUPAC4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2c1cccc(CF)c1
InChIInChI=1S/C23H22BrFN2O2/c1-23(2)11-10-18-19(21(23)28)20(15-6-8-16(24)9-7-15)26-22(29)27(18)17-5-3-4-14(12-17)13-25/h3-9,12,20H,10-11,13H2,1-2H3,(H,26,29)
InChIKeyXNVKJGJJRJDZDR-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.83
Rot. Bonds3

About 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione

4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione (PubChem CID 90381279) has the molecular formula C23H22BrFN2O2 and a molecular weight of 457.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione
PubChem CID90381279
Molecular FormulaC23H22BrFN2O2
Molecular Weight457.34 g/mol
Exact Mass456.08
IUPAC Name4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2c1cccc(CF)c1
InChIInChI=1S/C23H22BrFN2O2/c1-23(2)11-10-18-19(21(23)28)20(15-6-8-16(24)9-7-15)26-22(29)27(18)17-5-3-4-14(12-17)13-25/h3-9,12,20H,10-11,13H2,1-2H3,(H,26,29)
InChIKeyXNVKJGJJRJDZDR-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione?
The IUPAC name of 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione (CID 90381279) is 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione is CC1(C)CCC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2c1cccc(CF)c1.
What is the InChIKey of 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione?
The InChIKey is XNVKJGJJRJDZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O2/c1-23(2)11-10-18-19(21(23)28)20(15-6-8-16(24)9-7-15)26-22(29)27(18)17-5-3-4-14(12-17)13-25/h3-9,12,20H,10-11,13H2,1-2H3,(H,26,29).
What are the key properties of 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione?
4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione has a molecular weight of 457.34 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[3-(fluoromethyl)phenyl]-6,6-dimethyl-3,4,7,8-tetrahydroquinazoline-2,5-dione is sourced from PubChem (CID 90381279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).